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1.  4′-(4-Bromo­phen­yl)-1′-methyl­dispiro­[acenaphthyl­ene-1,2′-pyrrolidine-3′,2′′-indane]-2,1′′(1H)-dione 
In the title compound, C30H22BrNO2, the cyclo­pentane ring of the dihydro­acenaphthyl­ene group and the pyrrolidine ring are both in envelope conformations with the spiro C atom and N atom, respectively, as the flap atom. The cyclo­pentane ring of the indane group adopts a half-chair conformation. A weak intra­molecular C—H⋯O hydrogen bond forms an S(8) ring motif. The naphthalene ring system of the dihydro­acenaphthyl­ene group forms dihedral angles of 41.76 (6) and 42.17 (6)° with the benzene ring of the bromo­phenyl group and the benzene ring of the indane group, respectively. The dihedral angle between the two benzene rings is 83.92 (7)°. In the crystal, mol­ecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds into a two-dimensional network parallel to the ac plane. Weak C—H⋯π inter­actions are also observed.
PMCID: PMC3344476  PMID: 22590238
2.  3-(4-Bromo­phen­yl)-5-[4-(dimethyl­amino)­phen­yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The mol­ecule of the title pyrazole derivative, C18H19BrN4S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo­phenyl ring, whereas it is inclined to the 4-(dimethyl­amino)­phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl­amino group is slightly twisted from the attached benzene ring [C—C—N—C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3052174  PMID: 21522446
3.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C—H⋯π inter­actions.
PMCID: PMC3435682  PMID: 22969553
4.  5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
In the title compound, C21H16BrFN2, the fluoro-substituted benzene ring is disordered over two orientations about the C—F bond and the C—C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516 (8):0.484 (8). The central pyrazole ring [maximum deviation = 0.035 (3) Å] makes dihedral angles of 22.4 (2), 11.0 (2), 77.19 (16) and 7.44 (17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol­ecules are linked into a layer parallel to the bc plane through C—H⋯π inter­actions.
PMCID: PMC3435702  PMID: 22969573
5.  (2E)-1-(4-Bromo­phen­yl)-3-[3-(4-meth­oxy­phen­yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one 
The pyrazole ring in the title compound, C25H19BrN2O2, is almost planar (r.m.s. deviation = 0.003 Å) and forms dihedral angles of 7.56 (13) and 56.48 (13)° with the N- and C-bound benzene rings, respectively. The prop-2-en-1-one residue has an E conformation about the C=C double bond [1.328 (4) Å] and is almost coplanar with the pyrazole ring [C—C—C—C torsion angle = −174.4 (3)°]. A twist between the prop-2-en-1-one unit and the terminal benzene ring is evident [C—C—C—C torsion angle = −15.4 (4)°]. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [centroid–centroid separation = 3.7597 (16) Å] inter­actions.
PMCID: PMC3770408  PMID: 24046693
6.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C17H14BrFN2O, the benzene rings form dihedral angles of 6.58 (6) and 85.31 (6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231 Å). The latter ring is planar with a maximum deviation of 0.032 (1) Å The dihedral angle between the benzene rings is 78.75 (6)°. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into corrugated layers parallel to the ab plane.
PMCID: PMC3415024  PMID: 22905011
7.  4-(4-Bromo­phen­yl)-3-methyl-1-phenyl-6,7-dihydro-1H-pyrazolo­[3,4-b]thieno[2,3-e]pyridine 5,5-dioxide 
In the title compound, C21H16BrN3O2S, the pyrazole and pyridine rings are nearly coplanar, the dihedral angle between their planes being 3.17 (14)°. The 2,3-dihydro­thio­phene ring adopts an envelope conformation. The 4-bromo­phen­yl/pyridine ring and phen­yl/pyrazole rings form dihedral angles of 60.06 (9) and 33.49 (11)°, respectively. There is an intra­molecular C—H⋯N hydrogen bond. The crystal packing is stabilized by inter­molecular C—H⋯O hydrogen bonding and C—H⋯π inter­actions.
PMCID: PMC3238837  PMID: 22199690
8.  4′-(3-Bromo­phen­yl)-1′-methyl­dispiro­[indan-2,2′-pyrrolidine-3′,2′′-indan]-1,3,1′′-trione 
In the title compound, C27H20BrNO3, two intra­molecular C—H⋯O hydrogen bonds both form S(6) rings. The pyrrolidine ring adopts a twisted conformation about the C—C bond bearing the indane ring systems. The other two five-membered rings within the indane systems are in shallow envelope conformations, with the spiro C atoms as the flap atoms. The mean plane of the pyrrolidine ring [maximum deviation = 0.275 (1) Å] makes dihedral angles of 65.25 (7), 78.33 (6) and 75.25 (6)° with the bromo-substituted benzene ring and the mean planes of the mono- and dioxo-substituted indane rings, respectively. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional network. In addition, C—H⋯π inter­actions are observed.
PMCID: PMC3470256  PMID: 23125700
9.  3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazole-4-carbaldehyde 
The asymmetric unit of the title compound, C16H11BrN2O, contains two independent mol­ecules with slightly different geometries. The 4-bromo­benzene ring forms dihedral angles of 26.0 (2) and 39.9 (7)° with the pyrazole ring in the two mol­ecules while the phenyl ring is oriented at 19.7 (5) and 7.3 (0)° with respect to the pyrazole ring.
PMCID: PMC3588988  PMID: 23476224
10.  4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole 
In the title compound, C28H22BrFN6S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia­zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol­ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C—H⋯N, C—H⋯F, C—H⋯π and π–π inter­actions [occurring between the thia­zole and triazole rings, centroid–centroid distance = 3.571 (2) Å] link mol­ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16 (7)%.
PMCID: PMC3379506  PMID: 22719704
11.  3-[3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-5-eth­oxy-2-phenyl­isoxazolidine 
In the title compound, C26H24BrN3O2, the isoxazolidine ring adopts an envelope conformation, the ring N atom deviating from the mean plane of the other four atoms by an angle of 0.286°. The orientation of the phenyl ring is +sp and the bromophenyl ring is +sc relative to the attached pyrazole ring; the dihedral angles between the least-squares planes of the pyrazole and the attached phenyl and bromophenyl rings are 21.8 (3) and 41.8 (3)°.
PMCID: PMC2915383  PMID: 21200904
12.  4-(3-Phenyl-3,3a,4,5-tetra­hydro-2H-benzo[g]indazol-2-yl)benzene­sulfonamide ethanol monosolvate 
In the title compound ethanol monosolvate, C23H21N3O2S·C2H5OH, the dihydro­pyrazole ring is twisted about the Csp 3—Csp 3 bond. Nevertheless, the ring approximates a plane (r.m.s. deviation for the fitted atoms = 0.132 Å) and forms dihedral angles of 5.80 (13) and 12.29 (12)°, respectively, with the fused- and sulfonamide-benzene rings. As the dihydro­pyrazole C-bound phenyl group is roughly perpendicular to the dihydro­pyrazole ring [dihedral angle = 74.04 (15)°; the amino group is orientated to the same side of the mol­ecule], to a first approximation, the mol­ecule has a stunted T-shape. The cyclo­hexene ring adopts a half-chair conformation with the methyl­ene C atom connected to the dihydro­pyrazole ring lying 0.665 (4) Å out of the plane of the five remaining atoms (r.m.s. deviation = 0.050 Å). The components of the asymmetric unit are connected by an O—H⋯O hydrogen bond. Further links between mol­ecules leading to a three-dimensional architecture are of the type N—H⋯O.
PMCID: PMC3394043  PMID: 22798908
13.  2-Amino-4-(4-bromo­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carbonitrile 
In the title compound, C21H15BrN2O2, the 14 non-H atoms of the 4H-benzo[h]chromene fused-ring system are approximately coplanar (r.m.s. deviation = 0.129 Å). Within this system, the 4H-pyran ring adopts a flattened half-chair conformation with the methine C atom lying 0.281 (4) Å above the plane of the remaining atoms (r.m.s. deviation = 0.0446 Å). The bromo­benzene ring is almost perpendicular to the fused-ring system [dihedral angle = 85.34 (13)°]. In the crystal, supra­molecular layers parallel to (101) are sustained by amine–cyano N—H⋯N and amine–meth­oxy N—H⋯O hydrogen bonds. The layers stack with inter­actions of the type (bromo­benzene)C—H⋯π(outer-C6 ring of the fused-ring system) connecting them.
PMCID: PMC3629517  PMID: 23634035
14.  2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione 
The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothia­zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia­zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol­ecules. The crystal structure is stabilized by π–π inter­actions between the benzene rings of the benzisothia­zole moieties of one mol­ecule and bromo­benzene rings of the other mol­ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter­molecular C—H⋯O hydrogen bonds, which form inversion dimers.
PMCID: PMC3379449  PMID: 22719647
15.  (E)-3-[3-(4-Bromo­phen­yl)-1-phenyl-1H-pyrazol-4-yl]-1-(2,4-dichloro­phen­yl)prop-2-en-1-one 
In the title mol­ecule, C24H15BrCl2N2O, the dihedral angles betwen the pyrazole ring and its N-bonded phenyl (A) and C-bonded bromo­benzene (B) rings are 10.34 (16) and 40.95 (15)°, respectively. The dihedral angle between rings A and B is 56.89 (17)°. The title mol­ecule exists in a trans conformation with respect to the acyclic C=C bond. In the crystal, mol­ecules are linked into inversion dimers by pairs of C—H⋯O hydrogen bonds, generating R 2 2(14) loops. The crystal structure is further consolidated by C—H⋯π inter­actions.
PMCID: PMC3247489  PMID: 22220107
16.  (4E)-N-[(2-Bromo­phen­yl)meth­oxy]-1,3-dimethyl-2,6-diphenyl­piperidin-4-imine 
In the title compound, C26H27BrN2O, the piperidine ring has a chair conformation and all ring substituents occupy equatorial positions, apart from the double-bonded N atom, which occupies a bis­ectional position. The dihedral angle formed between the phenyl rings is 61.18 (19)°, and the phenyl rings form dihedral angles of 49.78 (19) and 69.2 (18)° with the bromo­benzene ring. The latter is coplanar with the meth­oxy(methyl­idene)amine fragment [N—O—C—C torsion angle = −171.7 (2)°]. Linear supra­molecular chains, approximately along [112], sustained by C—H⋯π inter­actions, feature in the crystal packing.
PMCID: PMC3394050  PMID: 22798915
17.  7′-(4-Bromo­phen­yl)-5′,6′,7′,7a’-tetra­hydro­dispiro­[indan-2,5′-pyrrolo­[1,2-c][1,3]thia­zole-6′,2′′-indan]-1,3,1′′-trione 
In the title compound, C28H20BrNO3S, the thia­zolidine, pyrrolidine and two five-membered carbocyclic rings are in envelope conformations. The bromo-bound phenyl ring forms dihedral angles of 61.97 (18) and 88.30 (17)° with the other two benzene rings. The two benzene rings form a dihedral angle of 30.3 (2)°. The mol­ecular structure features an intra­molecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked into inversion dimers by pairs of C—H⋯O hydrogen bonds.
PMCID: PMC3238931  PMID: 22199780
18.  5-(4-Fluoro­phen­yl)-3-(4-methyl­phen­yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The central pyrazole ring in the title compound, C17H16FN3S, adopts an envelope conformation with the methine C atom bearing the 4-fluoro­phenyl substituent as the flap atom. Whereas the tolyl ring is slightly twisted out of the least-squares plane through the pyrazole ring [dihedral angle = 13.51 (11)°], the fluoro­benzene ring is almost perpendicular [dihedral angle = 80.21 (11)°]. The thio­amide group is almost coplanar with the N—N bond of the ring [N—N—C—N torsion angle = 1.2 (3)°] and the amine group forms an intra­molecular hydrogen bond with a ring N atom. In the crystal, supra­molecular double layers in the bc plane are formed via N—H⋯S, N—H⋯F and C—H⋯F inter­actions.
PMCID: PMC3588501  PMID: 23476571
19.  (E)-1-(2-Bromo­phen­yl)-3-(2,5-dimeth­oxy­phen­yl)prop-2-en-1-one 
The title compound, C17H15BrO3, is a chalcone with the 2-bromo­phenyl and 2,5-dimeth­oxy­phenyl rings bonded at opposite ends of a propene group. The dihedral angle between the mean planes of the ortho-bromo and ortho,meta-dimeth­oxy-substituted benzene rings is 77.3 (1)°. The dihedral angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo­phenyl and 2,5-dimeth­oxy­phenyl rings are 58.6 (1) and 30.7 (4)°, respectively. Weak C—H⋯O, C—H⋯Br and π–π stacking inter­molecular inter­actions [centroid–centroid distance = 3.650 (2) Å] are present in the structure.
PMCID: PMC3007330  PMID: 21588276
20.  Ethyl 2-amino-4-(4-bromo­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carboxyl­ate 
In the title compound, C23H20BrNO4, the pyran ring has a flattened boat conformation with the O and methine C atoms lying to one side of the plane [0.160 (5) and 0.256 (6) Å, respectively] defined by the remaining atoms. Nevertheless, the 4H-benzo[h]chromene ring system approximates a plane (r.m.s. deviation = 0.116 Å) with the bromo­benzene ring almost perpendicular [dihedral angle = 83.27 (16)°] and the ester group coplanar [C—C—C—O = 3.4 (5)°]; the meth­oxy substituent is also coplanar [C—O—C—C = 174.5 (3)°]. In addition to an intra­molecular N—H⋯O(ester carbon­yl) hydrogen bond, the ester carbonyl O atom also forms an inter­molecular N—H⋯O hydrogen bond with the second amine H atom, generating a zigzag supra­molecular chain along the c axis in the crystal packing. The chains are linked into layers in the bc plane by N—H⋯Br hydrogen bonds, and these layers are consolidated into a three-dimensional architecture by C—H⋯π inter­actions.
PMCID: PMC3588478  PMID: 23476606
21.  2-[3-(4-Bromo­phenyl)-5-(4-fluoro­phenyl)-4,5-di­hydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia­zole 
In the title compound, C24H17BrFN3S, the pyrazole ring is almost planar (r.m.s. deviation = 0.043 Å), with all but the perpendicular fluoro­benzene ring substituents [dihedral angle = 77.9 (3)°] being very approximately coplanar [dihedral angle with the 2-thienyl ring = 19.4 (3)° and with the bromo­benzene ring = 20.3 (3)°; dihedral angle between the 2-thienyl and attached phenyl ring = 11.0 (4)°], so that the mol­ecule has a T-shape. In the crystal, supra­molecular chains along the b-axis direction are sustained by C—H⋯S and C—Br⋯π inter­actions.
PMCID: PMC3648267  PMID: 23723887
22.  4-(4-Bromo­phen­yl)-2-methyl­amino-3-nitro-5,6,7,8-tetra­hydro-4H-chromen-5-one 
In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methyl­ene C atom as the flap. The pyran ring is almost orthogonal to the chloro­phenyl ring, making a dihedral angle of 87.11 (12)°. The amine-group N atom deviates significantly from the pyran ring [0.238 (3) Å]. The mol­ecular structure is stabilized by an intra­molecular N—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C—H⋯π inter­actions. The methyl­ene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791 (7):0.209 (7).
PMCID: PMC3685080  PMID: 23795099
23.  (2S,3S)-3-(3-Bromo­phen­yl)-6,6-dimethyl-2-nitro-2,3,6,7-tetra­hydro­benzo­furan-4(5H)-one 
The title compound, C16H16BrNO4, has two adjacent chiral C atoms and both have an S configuration. The fused cyclo­hex-2-enone and di­hydro­furan rings both adopt envelope conformations, with the quaternary C atom and the nitro-substituted C atoms as the respective flap. The flap atoms lie 0.607 (3) and −0.253 (2) Å, respectively, from the mean plane of the remaining ring atoms on opposite sides. The dihedral angle between the mean plane of the four coplanar atoms of the di­hydro­furan ring and the phenyl ring is 86.16 (3)°. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions, forming a ladder motif parallel to the b axis.
PMCID: PMC3793765  PMID: 24109352
24.  5-Benzoyl-4-(4-fluoro­phen­yl)-3,4-dihydro­pyrimidin-2(1H)-one 
In the title mol­ecule, C17H13FN2O2, the 3,4-dihydro­pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro­phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281 (2) Å. This plane forms dihedral angles of 85.98 (6) and 60.63 (6)° with the 4-fluoro­phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro­phenyl group and the benzene ring is 71.78 (6)°. In the crystal, N—H⋯O hydrogen bonds link mol­ecules into inversion dimers that are further connected by another N—H⋯O inter­action into a two-dimensional supra­molecular structure parallel to (101).
PMCID: PMC3569257  PMID: 23424480
25.  6-(4-Bromo­phen­yl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazine 
In the title compound, C11H9BrN4S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020 Å) and makes a dihedral angle of 29.1 (5)° with the bromo­benzene ring. The 3,6-dihydro-1,3,4-thia­diazine ring adopts a twist-boat conformation. In the crystal, mol­ecules are linked by C—H⋯N inter­actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds.
PMCID: PMC3379277  PMID: 22719475

Results 1-25 (182041)